@MOLECULE 111641 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6665 -0.2198 3.2553 O.3 1 noname -0.3893 2 C1 -4.5925 -0.2057 2.1788 C.3 1 noname 0.0713 3 C2 -5.3830 -1.5489 2.3048 C.3 1 noname -0.0105 4 C3 -3.7213 0.0145 0.8894 C.3 1 noname -0.0105 5 C4 -5.5522 0.9838 2.4693 C.3 1 noname 0.0229 6 C5 -4.7235 -2.7732 1.6382 C.3 1 noname 0.0073 7 C6 -3.6731 -1.2056 -0.0718 C.3 1 noname 0.0073 8 C7 -6.2052 1.1169 3.8059 C.2 1 noname -0.0557 9 N1 -3.6846 -2.4129 0.7149 N.3 1 noname -0.0899 10 C8 -7.2219 2.1288 3.9462 C.2 1 noname -0.0617 11 C9 -5.8847 0.2480 4.9061 C.2 1 noname -0.0617 12 C10 -2.5944 -3.1897 0.6543 C.2 1 noname 0.0559 13 C11 -7.9763 2.2374 5.1675 C.2 1 noname -0.0624 14 C12 -6.6293 0.3504 6.1324 C.2 1 noname -0.0624 15 N2 -1.4821 -2.7700 1.3430 N.2 1 noname -0.2414 16 C13 -2.5877 -4.3491 -0.1744 C.2 1 noname 0.0211 17 C14 -7.6716 1.3363 6.2481 C.2 1 noname -0.0668 18 C15 -0.2987 -3.4228 1.1933 C.2 1 noname 0.0406 19 C16 -3.6345 -4.8024 -0.7947 C.1 1 noname -0.0116 20 C17 -1.3436 -4.9886 -0.3199 C.2 1 noname 0.0305 21 N3 -0.2631 -4.4993 0.3540 N.2 1 noname -0.2628 22 C18 -4.6092 -5.2044 -1.3549 C.1 1 noname -0.0264 23 C19 -1.2102 -6.1603 -1.1807 C.3 1 noname 0.0410 24 C20 -5.6710 -5.6310 -1.9550 C.2 1 noname -0.0258 25 C21 -6.7772 -4.7571 -2.1838 C.2 1 noname 0.0130 26 C22 -5.7528 -6.9883 -2.3987 C.2 1 noname -0.0243 27 N4 -7.8840 -5.2715 -2.8375 N.2 1 noname -0.2633 28 C23 -6.9043 -7.5046 -3.0728 C.2 1 noname -0.0315 29 C24 -7.9784 -6.5844 -3.2792 C.2 1 noname 0.0173 30 N5 -9.0896 -6.9937 -3.9063 N.3 1 noname -0.1209 31 H1 -3.4636 -1.1280 3.4910 H 1 noname 0.2108 32 H2 -5.4046 -1.7806 3.3696 H 1 noname 0.0309 33 H3 -6.3153 -1.3954 1.7613 H 1 noname 0.0309 34 H4 -4.2143 0.8079 0.3276 H 1 noname 0.0309 35 H5 -2.6980 0.1495 1.2395 H 1 noname 0.0309 36 H6 -4.9322 1.8775 2.3991 H 1 noname 0.0345 37 H7 -6.3924 0.8485 1.7882 H 1 noname 0.0345 38 H8 -4.2149 -3.3354 2.4214 H 1 noname 0.0436 39 H9 -5.4829 -3.2581 1.0248 H 1 noname 0.0436 40 H10 -4.5978 -1.2215 -0.6486 H 1 noname 0.0436 41 H11 -2.7111 -1.1976 -0.5843 H 1 noname 0.0436 42 H12 -7.4214 2.8159 3.1239 H 1 noname 0.0625 43 H13 -5.0823 -0.4836 4.8110 H 1 noname 0.0625 44 H14 -8.7615 2.9861 5.2719 H 1 noname 0.0622 45 H15 -6.4056 -0.3136 6.9673 H 1 noname 0.0622 46 H16 -8.2425 1.4018 7.1743 H 1 noname 0.0622 47 H17 0.5921 -3.0939 1.7284 H 1 noname 0.1062 48 H18 -1.1085 -7.0539 -0.5648 H 1 noname 0.0296 49 H19 -2.0956 -6.2516 -1.8099 H 1 noname 0.0296 50 H20 -0.3270 -6.0503 -1.8099 H 1 noname 0.0296 51 H21 -6.7767 -3.7148 -1.8649 H 1 noname 0.0853 52 H22 -4.9079 -7.6525 -2.2167 H 1 noname 0.0637 53 H23 -6.9601 -8.5397 -3.4100 H 1 noname 0.0656 54 H24 -9.8107 -6.3272 -4.1426 H 1 noname 0.1257 55 H25 -9.2061 -7.9688 -4.1426 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 1 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 10 42 1 46 11 43 1 47 13 44 1 48 14 45 1 49 17 46 1 50 18 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1